The comprehension of the behavior of molecules in a wide range of biological processes requires the description of molecules by considering not only the geometric structure but also function and fluctuation. This complex representation is essential when examining the mutual interactions of a chemical compound with its molecular environment. Because of these interactions, a molecule and its molecular environment form a complex system, which exhibits emergent properties (e.g. solubility, lipophilicity) that are non-existent at the level of description of isolated molecules. The aim of this project consists in setting up tailored in silico procedures to deal with the intermolecular interactions governing specific drug discovery related events (e.g. permeability, drug-receptor interactions, etc.). The study makes use of some well-established molecular modeling tools: For more infos please refer to www.casmedchem.unito.it
